9-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-2-oxa-5-azabicyclo[4.2.1]nonane-5-sulfonamide;2,2,2-trifluoroacetic acid

C16H21F4N3O6S — CID 155855709

About 9-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-2-oxa-5-azabicyclo[4.2.1]nonane-5-sulfonamide;2,2,2-trifluoroacetic acid

9-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-2-oxa-5-azabicyclo[4.2.1]nonane-5-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155855709) has the molecular formula C16H21F4N3O6S and a molecular weight of 459.42 g/mol. Its IUPAC name is 9-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-2-oxa-5-azabicyclo[4.2.1]nonane-5-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 9-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-2-oxa-5-azabicyclo[4.2.1]nonane-5-sulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155855709
• Molecular Formula: C16H21F4N3O6S
• Molecular Weight: 459.42 g/mol
• Exact Mass: 459.11
• IUPAC Name: 9-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-2-oxa-5-azabicyclo[4.2.1]nonane-5-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)S(=O)(=O)N1CCOC2CCC1C2Oc1ncccc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H20FN3O4S.C2HF3O2/c1-17(2)23(19,20)18-8-9-21-12-6-5-11(18)13(12)22-14-10(15)4-3-7-16-14;3-2(4,5)1(6)7/h3-4,7,11-13H,5-6,8-9H2,1-2H3;(H,6,7)
• InChIKey: OKIUXESOHFXDQQ-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 109.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.42
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-2-oxa-5-azabicyclo[4.2.1]nonane-5-sulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 9-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-2-oxa-5-azabicyclo[4.2.1]nonane-5-sulfonamide;2,2,2-trifluoroacetic acid (CID 155855709) is 9-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-2-oxa-5-azabicyclo[4.2.1]nonane-5-sulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 9-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-2-oxa-5-azabicyclo[4.2.1]nonane-5-sulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 9-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-2-oxa-5-azabicyclo[4.2.1]nonane-5-sulfonamide;2,2,2-trifluoroacetic acid is CN(C)S(=O)(=O)N1CCOC2CCC1C2Oc1ncccc1F.O=C(O)C(F)(F)F.

What is the InChIKey of 9-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-2-oxa-5-azabicyclo[4.2.1]nonane-5-sulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is OKIUXESOHFXDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O4S.C2HF3O2/c1-17(2)23(19,20)18-8-9-21-12-6-5-11(18)13(12)22-14-10(15)4-3-7-16-14;3-2(4,5)1(6)7/h3-4,7,11-13H,5-6,8-9H2,1-2H3;(H,6,7).

What are the key properties of 9-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-2-oxa-5-azabicyclo[4.2.1]nonane-5-sulfonamide;2,2,2-trifluoroacetic acid?

9-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-2-oxa-5-azabicyclo[4.2.1]nonane-5-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 459.42 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-2-oxa-5-azabicyclo[4.2.1]nonane-5-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).